3-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoic acid

C23H28N4O5 — CID 66803496

IUPAC3-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoic acid
SMILESCOCc1c(-c2nc(-c3cccc(COCCC(=O)O)c3)no2)cnn1C1CCCCC1
InChIInChI=1S/C23H28N4O5/c1-30-15-20-19(13-24-27(20)18-8-3-2-4-9-18)23-25-22(26-32-23)17-7-5-6-16(12-17)14-31-11-10-21(28)29/h5-7,12-13,18H,2-4,8-11,14-15H2,1H3,(H,28,29)
InChIKeyKJSPGIHEBWFLFX-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.24
Rot. Bonds10

About 3-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoic acid

3-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoic acid (PubChem CID 66803496) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoic acid
PubChem CID66803496
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name3-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoic acid
SMILESCOCc1c(-c2nc(-c3cccc(COCCC(=O)O)c3)no2)cnn1C1CCCCC1
InChIInChI=1S/C23H28N4O5/c1-30-15-20-19(13-24-27(20)18-8-3-2-4-9-18)23-25-22(26-32-23)17-7-5-6-16(12-17)14-31-11-10-21(28)29/h5-7,12-13,18H,2-4,8-11,14-15H2,1H3,(H,28,29)
InChIKeyKJSPGIHEBWFLFX-UHFFFAOYSA-N
XLogP4.24
TPSA112.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoic acid?
The IUPAC name of 3-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoic acid (CID 66803496) is 3-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoic acid.
What is the SMILES notation for 3-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoic acid?
The canonical SMILES for 3-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoic acid is COCc1c(-c2nc(-c3cccc(COCCC(=O)O)c3)no2)cnn1C1CCCCC1.
What is the InChIKey of 3-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoic acid?
The InChIKey is KJSPGIHEBWFLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-30-15-20-19(13-24-27(20)18-8-3-2-4-9-18)23-25-22(26-32-23)17-7-5-6-16(12-17)14-31-11-10-21(28)29/h5-7,12-13,18H,2-4,8-11,14-15H2,1H3,(H,28,29).
What are the key properties of 3-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoic acid?
3-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoic acid has a molecular weight of 440.50 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoic acid is sourced from PubChem (CID 66803496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).